iterations/neb0_image04_iter42.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#MD System 2.0
@Title neb0_image04
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} {0.211947116998 0.527946278882 0.319053191129} C1 1 1
14 {} {0.265090949422 0.489406378747 0.278269342005} Si1 2 1
14 {} {0.16554784387 0.535648214712 0.238797338597} Si2 3 1
8 {} {0.276391133583 0.516414043911 0.176482972456} O1 4 1
8 {} {0.305007813931 0.51240128931 0.34777743615} O2 5 1
6 {} {0.263416077134 0.396450383578 0.273061643906} C2 6 1
6 {} {0.133478948542 0.456346784101 0.222240614585} C3 7 1
8 {} {0.189328766512 0.562590282889 0.144816498947} O3 8 1
8 {} {0.130279328974 0.594779338886 0.270465393328} O4 9 1
14 {} {0.356375419543 0.541155836342 0.355752240153} Si3 10 1
7 {} {0.38951534313 0.476564522726 0.39668501354} N1 11 1
14 {} {0.440419752164 0.471426169665 0.343305847113} Si4 12 1
14 {} {0.371151462373 0.422079331793 0.480333229153} Si5 13 1
7 {} {0.341262612242 0.459237860116 0.565434531146} N2 14 1
7 {} {0.451153325338 0.558790579518 0.33165139984} N3 15 1
1 {} {0.20033906757 0.499318393507 0.377344794426} H1 16 1
1 {} {0.220707848837 0.57866850301 0.342369772307} H2 17 1
1 {} {0.252682382911 0.543651491855 0.14784239236} H3 18 1
1 {} {0.257854168821 0.372021996094 0.337500399267} H4 19 1
1 {} {0.294874381304 0.376357639332 0.246781218739} H5 20 1
1 {} {0.236669330762 0.380464644444 0.227801747857} H6 21 1
1 {} {0.107135712998 0.463832582433 0.171993695064} H7 22 1
1 {} {0.117527560727 0.439701794934 0.284806786541} H8 23 1
1 {} {0.155206763098 0.415611643891 0.198893231774} H9 24 1
1 {} {0.170043956843 0.586000590583 0.102360150411} H10 25 1
1 {} {0.101251317975 0.581797231496 0.294582431672} H11 26 1
1 {} {0.373218091262 0.560691235592 0.267715870042} H12 27 1
1 {} {0.355805181126 0.598801327336 0.417059522104} H13 28 1
1 {} {0.470000337697 0.428110279015 0.402671845344} H14 29 1
1 {} {0.445670643705 0.447801812158 0.251401305527} H15 30 1
1 {} {0.340125474881 0.372794664342 0.438767138688} H16 31 1
1 {} {0.41142067019 0.387892461491 0.517009918652} H17 32 1
1 {} {0.310095702608 0.476143768505 0.552983130973} H18 33 1
1 {} {0.356866918672 0.491364683719 0.60827423402} H19 34 1
1 {} {0.488389850827 0.563088418627 0.310960343696} H20 35 1
1 {} {0.452295691246 0.580098766838 0.393193254206} H21 36 1
6 {} {0.65290587053 0.640890845194 0.491584493966} C4 37 1
14 {} {0.614368375063 0.577172684267 0.45125058681} Si6 38 1
14 {} {0.646926353804 0.726260328861 0.445619572144} Si7 39 1
8 {} {0.600943135917 0.585497860272 0.341830633112} O5 40 1
8 {} {0.633073306051 0.50100900268 0.470063355255} O6 41 1
6 {} {0.562979922516 0.583341561194 0.516975936622} C5 42 1
6 {} {0.598636636858 0.776347946296 0.490696951394} C6 43 1
8 {} {0.645167470132 0.71325948704 0.335159339528} O7 44 1
8 {} {0.693395743915 0.770118421627 0.461739023686} O8 45 1
14 {} {0.64023400538 0.421943801298 0.442582383992} Si8 46 1
7 {} {0.593844351443 0.371153920279 0.459840814113} N4 47 1
14 {} {0.574533062988 0.321256893089 0.369778477294} Si9 48 1
14 {} {0.569112843955 0.365741369997 0.565460465929} Si10 49 1
7 {} {0.604511392954 0.384819876524 0.65262687915} N5 50 1
7 {} {0.608731270799 0.2583689055 0.330804838975} N6 51 1
1 {} {0.646256873418 0.640308549944 0.563955634419} H22 52 1
1 {} {0.687234199206 0.624603912601 0.479744632949} H23 53 1
1 {} {0.617284174799 0.622987195149 0.313497408573} H24 54 1
1 {} {0.559629803523 0.578539486761 0.590208635802} H25 55 1
1 {} {0.551247211033 0.534133810621 0.485749779744} H26 56 1
1 {} {0.542091283207 0.626469592125 0.491266940325} H27 57 1
1 {} {0.597715907126 0.826996754042 0.46125860608} H28 58 1
1 {} {0.600732965982 0.782057911603 0.563958945968} H29 59 1
1 {} {0.566087129363 0.753041455156 0.476819770895} H30 60 1
1 {} {0.6503018667 0.751599224185 0.296816860407} H31 61 1
1 {} {0.694131832949 0.802866875793 0.507895382381} H32 62 1
1 {} {0.651052055425 0.417807457434 0.345261282839} H33 63 1
1 {} {0.679540782126 0.40156028641 0.497767939391} H34 64 1
1 {} {0.532748146168 0.289912763592 0.402019049198} H35 65 1
1 {} {0.565920108445 0.363929555111 0.289950444051} H36 66 1
1 {} {0.531224562247 0.413820602951 0.574835942747} H37 67 1
1 {} {0.553264579926 0.295016062834 0.576620913256} H38 68 1
1 {} {0.61094028377 0.434515418021 0.66593352888} H39 69 1
1 {} {0.632141528529 0.356764880236 0.666779440301} H40 70 1
1 {} {0.632898370468 0.268808979242 0.286251584476} H41 71 1
1 {} {0.617323155733 0.218927782869 0.370761886777} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
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@data
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@end
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Atom2 reference AsymmetricAtom
Key int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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